1-benzyl-2-[1-ethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]piperidine

• ChemBase ID: 621127
• Molecular Formular: C19H25N7
• Molecular Mass: 351.4487
• Monoisotopic Mass: 351.21714384
• SMILES: c1(nc(nn1CC)Cn1ncnc1)C1N(Cc2ccccc2)CCCC1
• Canonical SMILES: CCn1nc(nc1C1CCCCN1Cc1ccccc1)Cn1cncn1
• InChI: InChI=1S/C19H25N7/c1-2-26-19(22-18(23-26)13-25-15-20-14-21-25)17-10-6-7-11-24(17)12-16-8-4-3-5-9-16/h3-5,8-9,14-15,17H,2,6-7,10-13H2,1H3
• InChIKey: YELINUSJGOWFOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-2-[1-ethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]piperidine
• IUPAC Traditional name: 1-benzyl-2-[2-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• Synonyms: 1-benzyl-2-[1-ethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1187297
• LogD (pH = 7.4): 2.4631388
• Log P: 2.6002388
• Molar Refractivity: 125.4545 cm^3
• Polarizability: 38.57303 Å^3
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.44
• LOG S: -1.98
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 6